BDBM50005628 (S) Verapamil::(S)-5-((3,4-dimethoxyphenethyl)(methyl)amino)-2-(3,4-dimethoxyphenyl)-2-isopropylpentanenitrile::2-(3,4-Dimethoxy-phenyl)-5-{[2-(3,4-dimethoxy-phenyl)-ethyl]-methyl-amino}-2-isopropyl-pentanenitrile::2-(3,4-Dimethoxy-phenyl)-5-{[2-(3,4-dimethoxy-phenyl)-ethyl]-methyl-amino}-2-isopropyl-pentanenitrile(verapamil)::CHEMBL36148::VERAPAMIL::verapamil-S

SMILES: COc1ccc(CCN(C)CCC[C@](C#N)(C(C)C)c2ccc(OC)c(OC)c2)cc1OC

InChI Key: InChIKey=SGTNSNPWRIOYBX-MHZLTWQESA-N

Data: 4 KI  5 IC50  1 Kd

PDB links: 3 PDB IDs match this monomer.

Find this compound or compounds like it in BindingDB or PDB:

Substructure Similarity at least:  must be >=0.5 Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 10 hits for monomerid = 50005628   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
P-glycoprotein 1 (Homo sapiens (Human))	BDBM50005628 ((S) Verapamil | (S)-5-((3,4-dimethoxyphenethyl)(me...) Show SMILES COc1ccc(CCN(C)CCC[C@](C#N)(C(C)C)c2ccc(OC)c(OC)c2)cc1OC |r| Show InChI InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3/t27-/m0/s1	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL KEGG PC cid PC sid PDB UniChem Patents	PubMed	300	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bulgarian Academy of Sciences Curated by ChEMBL					Assay Description High affinity constant at binding site of human P-Glycoprotein (P-gp) in two-affinity model				J Med Chem 45: 5671-86 (2002) BindingDB Entry DOI: 10.7270/Q23B60VG
					More data for this Ligand-Target Pair
Cytochrome P450 3A (Homo sapiens (Human))	BDBM50005628 ((S) Verapamil | (S)-5-((3,4-dimethoxyphenethyl)(me...) Show SMILES COc1ccc(CCN(C)CCC[C@](C#N)(C(C)C)c2ccc(OC)c(OC)c2)cc1OC |r| Show InChI InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3/t27-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL KEGG PC cid PC sid PDB UniChem Patents	PubMed	1.39E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
F. Hoffmann-La Roche Ltd. Curated by ChEMBL					Assay Description Mechanism based inhibition of human cytochrome P450 3A4 measured by testosterone 6-beta hydroxylation using human liver microsomes				Curr Drug Metab 6: 413-54 (2005) BindingDB Entry DOI: 10.7270/Q2VQ33X3
					More data for this Ligand-Target Pair
P-glycoprotein 1 (Homo sapiens (Human))	BDBM50005628 ((S) Verapamil | (S)-5-((3,4-dimethoxyphenethyl)(me...) Show SMILES COc1ccc(CCN(C)CCC[C@](C#N)(C(C)C)c2ccc(OC)c(OC)c2)cc1OC |r| Show InChI InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3/t27-/m0/s1	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL KEGG PC cid PC sid PDB UniChem Patents	PubMed	2.50E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bulgarian Academy of Sciences Curated by ChEMBL					Assay Description Concentration giving half of the maximal ATPase activity calculated for the high-affinity binding site of the CHO P-Glycoprotein (P-gp) in two-affini...				J Med Chem 45: 5671-86 (2002) BindingDB Entry DOI: 10.7270/Q23B60VG
					More data for this Ligand-Target Pair
Cytochrome P450 3A (Homo sapiens (Human))	BDBM50005628 ((S) Verapamil | (S)-5-((3,4-dimethoxyphenethyl)(me...) Show SMILES COc1ccc(CCN(C)CCC[C@](C#N)(C(C)C)c2ccc(OC)c(OC)c2)cc1OC |r| Show InChI InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3/t27-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL KEGG PC cid PC sid PDB UniChem Patents	PubMed	2.97E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
F. Hoffmann-La Roche Ltd. Curated by ChEMBL					Assay Description Mechanism based inhibition of human cytochrome P450 3A4 measured by testosterone 6-beta hydroxylation using a recombinant system				Curr Drug Metab 6: 413-54 (2005) BindingDB Entry DOI: 10.7270/Q2VQ33X3
					More data for this Ligand-Target Pair
P-glycoprotein 1 (Homo sapiens (Human))	BDBM50005628 ((S) Verapamil | (S)-5-((3,4-dimethoxyphenethyl)(me...) Show SMILES COc1ccc(CCN(C)CCC[C@](C#N)(C(C)C)c2ccc(OC)c(OC)c2)cc1OC |r| Show InChI InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3/t27-/m0/s1	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL KEGG PC cid PC sid PDB UniChem Patents	PubMed	n/a	n/a	2.11E+3	n/a	n/a	n/a	n/a	n/a	n/a
Bulgarian Academy of Sciences Curated by ChEMBL					Assay Description Concentration required for 50% inhibition (racemic) at binding site of human P-Glycoprotein (P-gp) in one-affinity model				J Med Chem 45: 5671-86 (2002) BindingDB Entry DOI: 10.7270/Q23B60VG
					More data for this Ligand-Target Pair
P-glycoprotein 1 (Homo sapiens (Human))	BDBM50005628 ((S) Verapamil | (S)-5-((3,4-dimethoxyphenethyl)(me...) Show SMILES COc1ccc(CCN(C)CCC[C@](C#N)(C(C)C)c2ccc(OC)c(OC)c2)cc1OC |r| Show InChI InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3/t27-/m0/s1	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL KEGG PC cid PC sid PDB UniChem Patents	PubMed	n/a	n/a	1.48E+3	n/a	n/a	n/a	n/a	n/a	n/a
Bulgarian Academy of Sciences Curated by ChEMBL					Assay Description Concentration required for 50% inhibition at binding site of human P-Glycoprotein (P-gp) in one-affinity model				J Med Chem 45: 5671-86 (2002) BindingDB Entry DOI: 10.7270/Q23B60VG
					More data for this Ligand-Target Pair
P-glycoprotein 1 (Homo sapiens (Human))	BDBM50005628 ((S) Verapamil | (S)-5-((3,4-dimethoxyphenethyl)(me...) Show SMILES COc1ccc(CCN(C)CCC[C@](C#N)(C(C)C)c2ccc(OC)c(OC)c2)cc1OC |r| Show InChI InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3/t27-/m0/s1	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL KEGG PC cid PC sid PDB UniChem Patents	Article PubMed	n/a	n/a	2.44E+3	n/a	n/a	n/a	n/a	n/a	n/a
Korea Research Institute of Chemical Technology Curated by ChEMBL					Assay Description TP_TRANSPORTER: drug resistance (paclitaxel) in HCT15/CL02 cells				Anticancer Drugs 14: 175-81 (2003) Article DOI: 10.1097/01.cad.0000054526.51553.e8 BindingDB Entry DOI: 10.7270/Q25H7HJC
					More data for this Ligand-Target Pair
P-glycoprotein 1 (Homo sapiens (Human))	BDBM50005628 ((S) Verapamil | (S)-5-((3,4-dimethoxyphenethyl)(me...) Show SMILES COc1ccc(CCN(C)CCC[C@](C#N)(C(C)C)c2ccc(OC)c(OC)c2)cc1OC |r| Show InChI InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3/t27-/m0/s1	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL KEGG PC cid PC sid PDB UniChem Patents	PubMed	n/a	n/a	2.09E+3	n/a	n/a	n/a	n/a	n/a	n/a
Bulgarian Academy of Sciences Curated by ChEMBL					Assay Description Concentration required for 50% inhibition at binding site of human P-Glycoprotein (P-gp) in one-affinity model				J Med Chem 45: 5671-86 (2002) BindingDB Entry DOI: 10.7270/Q23B60VG
					More data for this Ligand-Target Pair
Multidrug resistance protein 1/Multidrug resistance associated protein 1 (Homo sapiens (Human))	BDBM50005628 ((S) Verapamil | (S)-5-((3,4-dimethoxyphenethyl)(me...) Show SMILES COc1ccc(CCN(C)CCC[C@](C#N)(C(C)C)c2ccc(OC)c(OC)c2)cc1OC |r| Show InChI InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3/t27-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL KEGG PC cid PC sid PDB UniChem Patents	Article PubMed	n/a	n/a	n/a	113	n/a	n/a	n/a	n/a	n/a
Institut de Biologie et Chimie des Protéines Curated by ChEMBL					Assay Description Binding activity to human MRP1 expressed in BHK21 cells				J Biol Chem 282: 31542-8 (2007) Article DOI: 10.1074/jbc.M703964200 BindingDB Entry DOI: 10.7270/Q29G5MK6
					More data for this Ligand-Target Pair
P-glycoprotein 1 (Homo sapiens (Human))	BDBM50005628 ((S) Verapamil | (S)-5-((3,4-dimethoxyphenethyl)(me...) Show SMILES COc1ccc(CCN(C)CCC[C@](C#N)(C(C)C)c2ccc(OC)c(OC)c2)cc1OC |r| Show InChI InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3/t27-/m0/s1	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL KEGG PC cid PC sid PDB UniChem Patents	Article PubMed	n/a	n/a	5.33E+3	n/a	n/a	n/a	n/a	n/a	n/a
Korea Research Institute of Chemical Technology Curated by ChEMBL					Assay Description TP_TRANSPORTER: drug resistance (paclitaxel) in MES-SA/DX5 cells				Anticancer Drugs 14: 175-81 (2003) Article DOI: 10.1097/01.cad.0000054526.51553.e8 BindingDB Entry DOI: 10.7270/Q25H7HJC
					More data for this Ligand-Target Pair